N-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide

C22H25F4N3O — CID 167300614

IUPACN-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide
SMILESCc1cc(Nc2ccc(N3CCC(C(F)(F)F)CC3)c(F)c2)ccc1CN(C)C=O
InChIInChI=1S/C22H25F4N3O/c1-15-11-18(4-3-16(15)13-28(2)14-30)27-19-5-6-21(20(23)12-19)29-9-7-17(8-10-29)22(24,25)26/h3-6,11-12,14,17,27H,7-10,13H2,1-2H3
InChIKeyLIVIMWJMXYTUCU-UHFFFAOYSA-N
MW423.45 g/mol
LogP5.24
Rot. Bonds6

About N-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide

N-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide (PubChem CID 167300614) has the molecular formula C22H25F4N3O and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide.

Molecular Properties

Compound NameN-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide
PubChem CID167300614
Molecular FormulaC22H25F4N3O
Molecular Weight423.45 g/mol
Exact Mass423.19
IUPAC NameN-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide
SMILESCc1cc(Nc2ccc(N3CCC(C(F)(F)F)CC3)c(F)c2)ccc1CN(C)C=O
InChIInChI=1S/C22H25F4N3O/c1-15-11-18(4-3-16(15)13-28(2)14-30)27-19-5-6-21(20(23)12-19)29-9-7-17(8-10-29)22(24,25)26/h3-6,11-12,14,17,27H,7-10,13H2,1-2H3
InChIKeyLIVIMWJMXYTUCU-UHFFFAOYSA-N
XLogP5.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide?
The IUPAC name of N-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide (CID 167300614) is N-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide.
What is the SMILES notation for N-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide?
The canonical SMILES for N-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide is Cc1cc(Nc2ccc(N3CCC(C(F)(F)F)CC3)c(F)c2)ccc1CN(C)C=O.
What is the InChIKey of N-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide?
The InChIKey is LIVIMWJMXYTUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O/c1-15-11-18(4-3-16(15)13-28(2)14-30)27-19-5-6-21(20(23)12-19)29-9-7-17(8-10-29)22(24,25)26/h3-6,11-12,14,17,27H,7-10,13H2,1-2H3.
What are the key properties of N-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide?
N-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide has a molecular weight of 423.45 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-methylphenyl]methyl]-N-methylformamide is sourced from PubChem (CID 167300614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).